N-[(3-chloro-2-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine

C19H19ClFN3O — CID 137104851

IUPACN-[(3-chloro-2-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine
SMILESFc1c(Cl)cccc1C/N=C1\Nc2ccccc2NC12CCOCC2
InChIInChI=1S/C19H19ClFN3O/c20-14-5-3-4-13(17(14)21)12-22-18-19(8-10-25-11-9-19)24-16-7-2-1-6-15(16)23-18/h1-7,24H,8-12H2,(H,22,23)
InChIKeyXCGCOFXXERAOGS-UHFFFAOYSA-N
MW359.83 g/mol
LogP4.46
Rot. Bonds2

About N-[(3-chloro-2-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine

N-[(3-chloro-2-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine (PubChem CID 137104851) has the molecular formula C19H19ClFN3O and a molecular weight of 359.83 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine
PubChem CID137104851
Molecular FormulaC19H19ClFN3O
Molecular Weight359.83 g/mol
Exact Mass359.12
IUPAC NameN-[(3-chloro-2-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine
SMILESFc1c(Cl)cccc1C/N=C1\Nc2ccccc2NC12CCOCC2
InChIInChI=1S/C19H19ClFN3O/c20-14-5-3-4-13(17(14)21)12-22-18-19(8-10-25-11-9-19)24-16-7-2-1-6-15(16)23-18/h1-7,24H,8-12H2,(H,22,23)
InChIKeyXCGCOFXXERAOGS-UHFFFAOYSA-N
XLogP4.46
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.83
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2,6-difluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine
CID 137105510
N-[(2,3-dimethylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine
CID 137105092
N-[(2,4-dichloro-5-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104968
N-[(3-chloro-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137036725
N-[(2-methylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137104770
N-[(3-chlorophenyl)methyl]-5-(2-methoxyethyl)spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine
CID 137105496
2-[3-[(3-chlorophenyl)methylimino]-7-[2-(dimethylamino)ethyl]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-6-yl]-N,N-dimethylethanamine
CID 137104712
N-methyl-2-[(spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-ylideneamino)methyl]benzamide
CID 137248268
methyl 2-[(spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-ylideneamino)methyl]benzoate
CID 137248270
N-[(3-bromo-4-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105370
N-[(4-pyrrolidin-1-ylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137104744
8-methoxy-N-[(3-methylphenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine
CID 145079359

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine (CID 137104851) is N-[(3-chloro-2-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine is Fc1c(Cl)cccc1C/N=C1\Nc2ccccc2NC12CCOCC2.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine?
The InChIKey is XCGCOFXXERAOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O/c20-14-5-3-4-13(17(14)21)12-22-18-19(8-10-25-11-9-19)24-16-7-2-1-6-15(16)23-18/h1-7,24H,8-12H2,(H,22,23).
What are the key properties of N-[(3-chloro-2-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine?
N-[(3-chloro-2-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine has a molecular weight of 359.83 g/mol, XLogP of 4.46, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine is sourced from PubChem (CID 137104851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).